[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone

C26H26N4O4 — CID 129456202

IUPAC[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2cnc3ccccc3c2)C1
InChIInChI=1S/C26H26N4O4/c1-18-24(29-34-28-18)17-33-25-9-5-3-7-22(25)26(31)30-10-11-32-16-20(15-30)12-19-13-21-6-2-4-8-23(21)27-14-19/h2-9,13-14,20H,10-12,15-17H2,1H3/t20-/m0/s1
InChIKeyKZZIMRSNKZURDS-FQEVSTJZSA-N
MW458.52 g/mol
LogP3.84
Rot. Bonds6

About [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone

[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 129456202) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID129456202
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2cnc3ccccc3c2)C1
InChIInChI=1S/C26H26N4O4/c1-18-24(29-34-28-18)17-33-25-9-5-3-7-22(25)26(31)30-10-11-32-16-20(15-30)12-19-13-21-6-2-4-8-23(21)27-14-19/h2-9,13-14,20H,10-12,15-17H2,1H3/t20-/m0/s1
InChIKeyKZZIMRSNKZURDS-FQEVSTJZSA-N
XLogP3.84
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 129456202) is [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1nonc1COc1ccccc1C(=O)N1CCOC[C@@H](Cc2cnc3ccccc3c2)C1.
What is the InChIKey of [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is KZZIMRSNKZURDS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-18-24(29-34-28-18)17-33-25-9-5-3-7-22(25)26(31)30-10-11-32-16-20(15-30)12-19-13-21-6-2-4-8-23(21)27-14-19/h2-9,13-14,20H,10-12,15-17H2,1H3/t20-/m0/s1.
What are the key properties of [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]-[(6S)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 129456202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).